Motivation: Molecular simulation has historically been a low-throughput technique, but faster computers and increasing amounts of genomic and structural data are changing this by enabling large-scale automated simulation of, for instance, many conformers or mutants of biomolecules with or without a range of ligands. At the same time, advances in performance and scaling now make it possible to model complex biomolecular interaction and function in a manner directly testable by experiment. These applications share a need for fast and efficient software that can be deployed on massive scale in clusters, web servers, distributed computing or cloud resources. The software now automatically handles wide classes of biomolecules, such as proteins, nucleic acids and lipids, and comes with all commonly used force fields for these molecules built-in. GROMACS supports several implicit solvent models, as well as new free-energy algorithms, and the software now uses multithreading for efficient parallelization even on low-end systems, including windows-based workstations.
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Justin A. Lemkul, Ph. Tutorial 1: Lysozyme in Water. GROMACS is free, open-source software, and has consistently been one of the fastest if not the fastest molecular dynamics codes available. If you are using an older version, not all of the features detailed here will work! Some of the. If you are using a different version, be forewarned: the tutorials likely will not work as expected. At the end of each tutorial you will find my contact information in order to provide commentary or report anything you find to be incorrect.
I genuinely appreciate this kind of feedback, as it helps me design better tutorials and fix things that are not clear or sometimes wrong, oops. I am continually inundated with help requests and I simply do not have the time to be helpful to everyone.
I hope you find these tutorials useful. If you use these protocols for your research, I ask that you cite the paper that explains the theoretical background of these tutorials:. In Press. Send them to the Webmaster. Tutorial 3: Umbrella Sampling. Tutorial 4: Biphasic Systems. Tutorial 5: Protein-Ligand Complex. Tutorial 6: Free Energy of Solvation.
Tutorial 7: Virtual Sites. There are currently seven tutorials available: Lysozyme in Water: The intent of this tutorial is to give new users a basic introduction into the tools used to prepare, run, and perform simple analysis on a "typical" system with GROMACS. KALP 15 in DPPC: This tutorial is more advanced, and is designed for more experienced users who want to simulate membrane proteins and understand force field structure and modification. Umbrella Sampling: Also somewhat advanced, this tutorial is intended for users who wish to learn to use umbrella sampling to calculate the potential of mean force PMF along a single, linear degree of freedom.
Biphasic Systems: The construction of a biphasic cyclohexane-water system. Protein-Ligand Complex: The fifth tutorial instructs the user on how to deal with a protein-ligand system, with a focus on proper ligand parametrization and topology handling. Free Energy of Solvation: This tutorial describes the procedure for carrying out a simple free energy calculation, the elimination of van der Waals interactions between a simple molecule methane and water.
More complicated systems are discussed. Virtual Sites: This tutorial guides the user through manual construction of virtual sites for a very simple linear, triatomic molecule CO 2. If you use these protocols for your research, I ask that you cite the paper that explains the theoretical background of these tutorials: J. GitHub Happy simulating! Back to MDTutorials.
GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
Justin A. Lemkul, Ph. Tutorial 1: Lysozyme in Water. GROMACS is free, open-source software, and has consistently been one of the fastest if not the fastest molecular dynamics codes available. If you are using an older version, not all of the features detailed here will work! Some of the. If you are using a different version, be forewarned: the tutorials likely will not work as expected.
Documentation of outdated versions
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Index of /lookaside/pkgs/rpms/gromacs